6-methyl-2-(2-methylpropyl)-3-(prop-1-en-2-yl)oxane

• ChemBase ID: 182175
• Molecular Formular: C13H24O
• Molecular Mass: 196.32906
• Monoisotopic Mass: 196.18271539
• SMILES: C1(OC(CCC1C(=C)C)C)CC(C)C
• Canonical SMILES: CC(CC1OC(C)CCC1C(=C)C)C
• InChI: InChI=1S/C13H24O/c1-9(2)8-13-12(10(3)4)7-6-11(5)14-13/h9,11-13H,3,6-8H2,1-2,4-5H3
• InChIKey: REJQPVBZMKPAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(2-methylpropyl)-3-(prop-1-en-2-yl)oxane
• IUPAC Traditional name: 6-methyl-2-(2-methylpropyl)-3-(prop-1-en-2-yl)oxane

Database IDs

• PubChem SID: 164238085
• PubChem CID: 3839230

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8110905
• LogD (pH = 7.4): 3.8110905
• Log P: 3.8110905
• Molar Refractivity: 61.0644 cm^3
• Polarizability: 24.423239 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds